Chemical Bonding in Three-Membered Ring Systems.

ABSTRACT: The formation of the four 3-ring systems c-(CH₂)_3-k(SiH₂)_k (k=0: cyclopropane, k=1: silirane, k=2: disilirane, k=3: cyclotrisilane) by addition of methylene and silylene to the double bond in ethene, disilene, and silaethene, as well as the elimination of the carbene analogs from the 3-rings, was studied with CAS(4,4) wave functions in both C2v and Cs symmetry. To reveal the charge and spin redistribution during these reactions the CAS(4,4) wave functions were analyzed using the orthogonal valence bond method (OVB). The potential energy curves, different internal coordinates, and the results of the OVB analysis show that, frequently, the addition and elimination reactions follow different minimum energy paths, because they are indee

SUBMITTER: Strasser N 

PROVIDER: S-EPMC11820764 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature